methyl 4-({4-[(2-hydroxyethyl)amino]quinazolin-2-yl}amino)benzoate hydrochloride

• ChemBase ID: 224492
• Molecular Formular: C18H19ClN4O3
• Molecular Mass: 374.82146
• Monoisotopic Mass: 374.11456817
• SMILES: n1c(nc2c(c1NCCO)cccc2)Nc1ccc(C(=O)OC)cc1.Cl
• Canonical SMILES: OCCNc1nc(Nc2ccc(cc2)C(=O)OC)nc2c1cccc2.Cl
• InChI: InChI=1S/C18H18N4O3.ClH/c1-25-17(24)12-6-8-13(9-7-12)20-18-21-15-5-3-2-4-14(15)16(22-18)19-10-11-23;/h2-9,23H,10-11H2,1H3,(H2,19,20,21,22);1H
• InChIKey: VSHATFLYTBNQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({4-[(2-hydroxyethyl)amino]quinazolin-2-yl}amino)benzoate hydrochloride
• IUPAC Traditional name: methyl 4-({4-[(2-hydroxyethyl)amino]quinazolin-2-yl}amino)benzoate hydrochloride

Database IDs

• PubChem SID: 164280402
• PubChem CID: 52994296

CALCULATED PROPERTIES

• Acid pKa: 12.50382
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.6515756
• LogD (pH = 7.4): 2.9195678
• Log P: 2.9243848
• Molar Refractivity: 96.0576 cm^3
• Polarizability: 36.627926 Å^3
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds